GENERAL INFO

Title: 000107405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 Cl 1 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1458.75184479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1759 4.7585 1.8621 5.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9865 -98.8257 -157.5616 -8.3594 -0.0001 3.0923

JOB |

Energies

Energy Value Units
SCF Done: -1458.75186040 Eh
Zero-point correction 0.409594 Eh
Thermal correction to Energy 0.434764 Eh
Thermal correction to Enthalpy 0.435708 Eh
Thermal correction to Gibbs Free Energy 0.353145 Eh
Sum of electronic and zero-point Energies -1458.342266 Eh
Sum of electronic and thermal Energies -1458.317096 Eh
Sum of electronic and thermal Enthalpies -1458.316152 Eh
Sum of electronic and thermal Free Energies -1458.398716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5351 -4.9265 -1.7213 5.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1451 -100.5040 -156.2860 4.2969 4.8442 -5.8266

Report data Creative Commons License
This HTML file Creative Commons License